Display options
Cite
Petrenko A, Stein M. Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes. J Phys Chem A. 2015;119(26):6773-80doi: 10.1021/acs.jpca.5b01269.
Petrenko, A., & Stein, M. (2015). Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes. The journal of physical chemistry. A, 119(26), 6773-80. https://doi.org/10.1021/acs.jpca.5b01269
Petrenko, Alexander, and Stein, Matthias. "Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes." The journal of physical chemistry. A vol. 119,26 (2015): 6773-80. doi: https://doi.org/10.1021/acs.jpca.5b01269
Petrenko A, Stein M. Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes. J Phys Chem A. 2015 Jul 02;119(26):6773-80. doi: 10.1021/acs.jpca.5b01269. Epub 2015 Jun 19. PMID: 26091059.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem A. 2015 Jul 02;119(26):6773-80. doi: 10.1021/acs.jpca.5b01269. Epub 2015 Jun 19.

Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes.

The journal of physical chemistry. A

Alexander Petrenko, Matthias Stein

Affiliations

  1. Molecular Simulations and Design Group, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstrasse 1, 39106 Magdeburg, Germany.

PMID: 26091059 DOI: 10.1021/acs.jpca.5b01269

Abstract

This work demonstrates the feasibility of the theory of extended multiphonon electron transitions for the description of optical spectra of polymethine dyes and J-aggregates using quantum chemistry. The formation of a strong absorption band in dye monomers and a J-band in their aggregates is uniformly explained from the electron-nuclear resonance condition. The redistribution of optical band intensities among cyanine dyes with the solvent is also explained. The dependence of the possibility of J-band formation in aggregates on the dye structure is successfully predicted. The results presented provide an insight for rational molecular design and application of polymethine dyes.

Publication Types